USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 88 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 26 LYS NZ :NH3+ -175:sc= -0.141 (180deg=-0.156) USER MOD Single : A 27 LYS NZ :NH3+ -136:sc= 0.23 (180deg=-0.943) USER MOD ----------------------------------------------------------------- ATOM 300 N ARG A 20 -1.795 0.065 -1.540 1.00 0.00 N ATOM 301 CA ARG A 20 -2.330 0.075 -0.124 1.00 0.00 C ATOM 302 C ARG A 20 -3.843 0.287 -0.140 1.00 0.00 C ATOM 303 O ARG A 20 -4.602 -0.518 0.354 1.00 0.00 O ATOM 304 CB ARG A 20 -1.719 1.275 0.595 1.00 0.00 C ATOM 305 CG ARG A 20 -0.207 1.143 0.619 1.00 0.00 C ATOM 306 CD ARG A 20 0.360 1.735 1.913 1.00 0.00 C ATOM 307 NE ARG A 20 1.834 1.482 1.987 1.00 0.00 N ATOM 308 CZ ARG A 20 2.300 0.257 2.048 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.451 -0.325 3.212 1.00 0.00 N ATOM 310 NH2 ARG A 20 2.616 -0.378 0.945 1.00 0.00 N ATOM 0 HA ARG A 20 -2.087 -0.869 0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.005 2.198 0.090 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.104 1.336 1.613 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.074 0.093 0.538 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.223 1.655 -0.242 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.164 2.807 1.949 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.138 1.291 2.775 1.00 0.00 H new ATOM 0 HE ARG A 20 2.482 2.270 1.990 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.207 0.174 4.067 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.813 -1.277 3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.499 0.080 0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.978 -1.330 0.991 1.00 0.00 H new ATOM 324 N VAL A 21 -4.236 1.396 -0.725 1.00 0.00 N ATOM 325 CA VAL A 21 -5.669 1.822 -0.886 1.00 0.00 C ATOM 326 C VAL A 21 -6.580 0.636 -1.288 1.00 0.00 C ATOM 327 O VAL A 21 -7.691 0.577 -0.845 1.00 0.00 O ATOM 328 CB VAL A 21 -5.688 2.901 -2.000 1.00 0.00 C ATOM 329 CG1 VAL A 21 -4.897 2.384 -3.170 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.117 3.232 -2.454 1.00 0.00 C ATOM 0 H VAL A 21 -3.577 2.065 -1.123 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.052 2.206 0.060 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.251 3.818 -1.604 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.897 3.128 -3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.871 2.187 -2.857 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.348 1.461 -3.535 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.084 3.992 -3.235 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.593 2.332 -2.843 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.690 3.608 -1.606 1.00 0.00 H new ATOM 340 N GLU A 22 -6.113 -0.293 -2.118 1.00 0.00 N ATOM 341 CA GLU A 22 -6.968 -1.474 -2.538 1.00 0.00 C ATOM 342 C GLU A 22 -7.451 -2.247 -1.290 1.00 0.00 C ATOM 343 O GLU A 22 -8.593 -2.663 -1.222 1.00 0.00 O ATOM 344 CB GLU A 22 -6.153 -2.395 -3.453 1.00 0.00 C ATOM 345 CG GLU A 22 -6.169 -1.826 -4.881 1.00 0.00 C ATOM 346 CD GLU A 22 -7.281 -2.495 -5.698 1.00 0.00 C ATOM 347 OE1 GLU A 22 -8.391 -1.991 -5.676 1.00 0.00 O ATOM 348 OE2 GLU A 22 -7.007 -3.505 -6.325 1.00 0.00 O ATOM 0 H GLU A 22 -5.176 -0.282 -2.521 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.841 -1.114 -3.082 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.128 -2.474 -3.091 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.572 -3.401 -3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.327 -0.748 -4.850 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.204 -1.993 -5.359 1.00 0.00 H new ATOM 355 N TRP A 23 -6.589 -2.378 -0.296 1.00 0.00 N ATOM 356 CA TRP A 23 -6.936 -3.047 1.012 1.00 0.00 C ATOM 357 C TRP A 23 -8.144 -2.333 1.642 1.00 0.00 C ATOM 358 O TRP A 23 -9.141 -2.939 1.985 1.00 0.00 O ATOM 359 CB TRP A 23 -5.720 -2.850 1.948 1.00 0.00 C ATOM 360 CG TRP A 23 -5.869 -3.571 3.249 1.00 0.00 C ATOM 361 CD1 TRP A 23 -5.136 -4.617 3.557 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.715 -3.310 4.413 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.478 -5.085 4.810 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.452 -4.302 5.385 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.676 -2.344 4.713 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -7.120 -4.328 6.608 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -8.348 -2.358 5.940 1.00 0.00 C ATOM 368 CH2 TRP A 23 -8.074 -3.350 6.887 1.00 0.00 C ATOM 0 H TRP A 23 -5.629 -2.037 -0.341 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.171 -4.101 0.861 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.819 -3.200 1.445 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.584 -1.786 2.141 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.376 -5.048 2.922 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -5.062 -5.905 5.252 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.904 -1.576 3.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.901 -5.098 7.333 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.083 -1.598 6.157 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.599 -3.359 7.831 1.00 0.00 H new ATOM 379 N LEU A 24 -7.996 -1.039 1.801 1.00 0.00 N ATOM 380 CA LEU A 24 -9.038 -0.150 2.430 1.00 0.00 C ATOM 381 C LEU A 24 -10.248 -0.033 1.496 1.00 0.00 C ATOM 382 O LEU A 24 -11.376 -0.228 1.914 1.00 0.00 O ATOM 383 CB LEU A 24 -8.428 1.257 2.669 1.00 0.00 C ATOM 384 CG LEU A 24 -7.282 1.272 3.725 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.740 0.627 5.035 1.00 0.00 C ATOM 386 CD2 LEU A 24 -6.025 0.541 3.205 1.00 0.00 C ATOM 0 H LEU A 24 -7.158 -0.537 1.508 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.359 -0.578 3.380 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.044 1.642 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.217 1.935 2.993 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.027 2.316 3.908 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.923 0.649 5.756 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.592 1.178 5.434 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.032 -0.407 4.849 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.246 0.571 3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.274 -0.496 2.981 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.667 1.032 2.300 1.00 0.00 H new ATOM 398 N ARG A 25 -9.998 0.262 0.235 1.00 0.00 N ATOM 399 CA ARG A 25 -11.093 0.377 -0.801 1.00 0.00 C ATOM 400 C ARG A 25 -11.942 -0.921 -0.827 1.00 0.00 C ATOM 401 O ARG A 25 -13.144 -0.864 -1.026 1.00 0.00 O ATOM 402 CB ARG A 25 -10.437 0.633 -2.172 1.00 0.00 C ATOM 403 CG ARG A 25 -11.492 0.747 -3.285 1.00 0.00 C ATOM 404 CD ARG A 25 -11.016 -0.019 -4.526 1.00 0.00 C ATOM 405 NE ARG A 25 -10.931 -1.481 -4.214 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.756 -2.321 -4.774 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.925 -2.547 -4.226 1.00 0.00 N ATOM 408 NH2 ARG A 25 -11.406 -2.942 -5.874 1.00 0.00 N ATOM 0 H ARG A 25 -9.061 0.432 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.760 1.204 -0.556 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.849 1.550 -2.130 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.747 -0.178 -2.404 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.444 0.344 -2.940 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.660 1.795 -3.534 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.705 0.147 -5.354 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.042 0.352 -4.843 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.225 -1.821 -3.561 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -13.186 -2.067 -3.365 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.574 -3.203 -4.661 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.491 -2.767 -6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.049 -3.600 -6.315 1.00 0.00 H new ATOM 422 N LYS A 26 -11.333 -2.073 -0.594 1.00 0.00 N ATOM 423 CA LYS A 26 -12.107 -3.359 -0.559 1.00 0.00 C ATOM 424 C LYS A 26 -12.711 -3.556 0.850 1.00 0.00 C ATOM 425 O LYS A 26 -13.809 -4.059 0.976 1.00 0.00 O ATOM 426 CB LYS A 26 -11.183 -4.543 -0.884 1.00 0.00 C ATOM 427 CG LYS A 26 -10.915 -4.590 -2.392 1.00 0.00 C ATOM 428 CD LYS A 26 -9.635 -5.388 -2.668 1.00 0.00 C ATOM 429 CE LYS A 26 -8.917 -4.805 -3.890 1.00 0.00 C ATOM 430 NZ LYS A 26 -7.656 -5.564 -4.143 1.00 0.00 N ATOM 0 H LYS A 26 -10.332 -2.172 -0.427 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.904 -3.314 -1.302 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.243 -4.443 -0.341 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.643 -5.476 -0.557 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.759 -5.050 -2.906 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.815 -3.578 -2.785 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.979 -5.354 -1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.879 -6.436 -2.843 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.566 -4.857 -4.764 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.692 -3.752 -3.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.130 -5.114 -4.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.072 -5.564 -3.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.887 -6.544 -4.404 1.00 0.00 H new ATOM 444 N LYS A 27 -11.989 -3.159 1.899 1.00 0.00 N ATOM 445 CA LYS A 27 -12.491 -3.313 3.314 1.00 0.00 C ATOM 446 C LYS A 27 -13.772 -2.495 3.559 1.00 0.00 C ATOM 447 O LYS A 27 -14.648 -2.953 4.265 1.00 0.00 O ATOM 448 CB LYS A 27 -11.403 -2.865 4.307 1.00 0.00 C ATOM 449 CG LYS A 27 -11.527 -3.651 5.628 1.00 0.00 C ATOM 450 CD LYS A 27 -11.344 -5.169 5.401 1.00 0.00 C ATOM 451 CE LYS A 27 -9.975 -5.473 4.758 1.00 0.00 C ATOM 452 NZ LYS A 27 -10.111 -5.625 3.272 1.00 0.00 N ATOM 0 H LYS A 27 -11.066 -2.732 1.825 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.727 -4.366 3.466 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.416 -3.025 3.872 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.496 -1.797 4.502 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.779 -3.295 6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.504 -3.464 6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.427 -5.695 6.352 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -12.142 -5.543 4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.275 -4.669 4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.561 -6.386 5.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.561 -6.449 2.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -11.112 -5.762 3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.754 -4.769 2.801 1.00 0.00 H new